NP-MRD: Showing NP-Card for n-[2-({[(1s,4s,5s,6r,9s,10r,12r,14r)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid (NP0256454)

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Record Information

Version

2.0

Created at

2022-09-07 21:17:15 UTC

Updated at

2022-09-07 21:17:15 UTC

NP-MRD ID

NP0256454

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[2-({[(1s,4s,5s,6r,9s,10r,12r,14r)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid

Description

CHEMBL552708 belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane. n-[2-({[(1s,4s,5s,6r,9s,10r,12r,14r)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid is found in Euphorbia cornigera, Euphorbia leuconeura and Euphorbia milii. Based on a literature review very few articles have been published on CHEMBL552708.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072223172D          

 46 51  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309072223172D          

 46 51  0  0  1  0            999 V2000
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    2.7943    3.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944    2.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9458    2.1818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3226    1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8237    1.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141    1.2397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1689    0.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    0.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218    0.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    1.6185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6589    2.0873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0865    1.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1530    0.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654    2.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5108    1.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1897    2.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1232    3.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778    3.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989    3.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0465    3.3783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584    4.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659    4.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113    4.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9902    4.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237    5.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1783    5.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994    5.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460    5.8453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187    1.8817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4493    2.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    2.7316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3863    3.1067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861    0.4807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6950   -0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111    0.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593    0.7958    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6109    1.6194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3484    1.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9952    1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0508    0.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  2  0  0  0  0
 11  9  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 25 24  1  4  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 15 35  1  0  0  0  0
 11 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  1  6  0  0  0
 11 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 42 41  1  6  0  0  0
 43 42  1  6  0  0  0
  8 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256454

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(COC(C)=O)[C@@H](O)[C@]4(O)[C@@H](OC(=O)C5=CC=CC=C5N=C(O)C5=CC=CC=C5N)C(C)=C[C@@]14C3=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C36H40N2O8/c1-18-16-35-19(2)14-25-28(34(25,4)5)24(30(35)41)15-21(17-45-20(3)39)29(40)36(35,44)31(18)46-33(43)23-11-7-9-13-27(23)38-32(42)22-10-6-8-12-26(22)37/h6-13,15-16,19,24-25,28-29,31,40,44H,14,17,37H2,1-5H3,(H,38,42)/t19-,24+,25-,28+,29-,31+,35+,36+/m1/s1

> <INCHI_KEY>
JRZMRXGXGXQDFH-YNXRVEAYSA-N

> <FORMULA>
C36H40N2O8

> <MOLECULAR_WEIGHT>
628.722

> <EXACT_MASS>
628.278466256

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
65.10762633546705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-({[(1S,4S,5S,6R,9S,10R,12R,14R)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzene-1-carboximidic acid

> <JCHEM_LOGP>
4.219508807333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.126087172433172

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.541147160950265

> <JCHEM_PKA_STRONGEST_BASIC>
2.690395007643089

> <JCHEM_POLAR_SURFACE_AREA>
168.74

> <JCHEM_REFRACTIVITY>
173.9894000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-({[(1S,4S,5S,6R,9S,10R,12R,14R)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       1.845  10.149   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.285   9.602   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.478  10.575   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.531   8.082   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.970   7.535   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.216   6.015   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.710   5.538   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.365   4.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.202   3.168   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.138   1.944   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.066   2.314   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.049   1.072   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.554   1.482   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.347   0.526   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.497   3.021   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.230   3.896   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.161   3.236   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.286   1.701   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.429   4.111   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.820   3.451   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.087   4.326   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.963   5.861   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.572   6.521   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.305   5.646   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       0.087   6.306   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       0.211   7.841   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.602   8.501   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.056   8.716   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.448   8.056   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.715   8.931   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.591  10.466   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.200  11.126   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.932  10.251   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       0.459  10.911   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       3.955   3.513   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.705   4.413   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.959   5.099   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.588   5.799   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.947   0.897   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.031  -0.340   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.487   0.486   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.697   1.485   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.607   3.023   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.984   2.332   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.191   3.288   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.295   1.525   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   37                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   43                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   35   39                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   35                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34                                                  
CONECT   34   33                                                            
CONECT   35   15   11   36   37                                             
CONECT   36   35                                                            
CONECT   37   35    6   38                                                  
CONECT   38   37                                                            
CONECT   39   11   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42    8   44                                                  
CONECT   44   43   42   45   46                                             
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₀N₂O₈

Average Mass

628.7220 Da

Monoisotopic Mass

628.27847 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(COC(C)=O)[C@@H](O)[C@]4(O)[C@@H](OC(=O)C5=CC=CC=C5N=C(O)C5=CC=CC=C5N)C(C)=C[C@@]14C3=O)C2(C)C

InChI Identifier

InChI=1S/C36H40N2O8/c1-18-16-35-19(2)14-25-28(34(25,4)5)24(30(35)41)15-21(17-45-20(3)39)29(40)36(35,44)31(18)46-33(43)23-11-7-9-13-27(23)38-32(42)22-10-6-8-12-26(22)37/h6-13,15-16,19,24-25,28-29,31,40,44H,14,17,37H2,1-5H3,(H,38,42)/t19-,24+,25-,28+,29-,31+,35+,36+/m1/s1

InChI Key

JRZMRXGXGXQDFH-YNXRVEAYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Euphorbia cornigera	LOTUS Database	35616633
Euphorbia leuconeura	LOTUS Database	35616633
Euphorbia milii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tigliane and ingenane diterpenoids. These are diterpenoids containing the tigliane or ingenane carbon skeleton. The tigliane skeleton is a tetracyclic ring that consists of the 4/7/6/3 ring junction. It is derived from casbane by 6,10- and 5,14-cyclizations and is a framework of phorbol. The ingenane skeleton is derived by rearrangement of tigliane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Tigliane and ingenane diterpenoids

Alternative Parents

Substituents

Ingenane diterpenoid
Benzanilide
Aromatic anilide
Aminobenzoic acid or derivatives
Anthranilamide
Benzoate ester
Benzamide
Benzoic acid or derivatives
Aniline or substituted anilines
Benzoyl
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Vinylogous amide
Tertiary alcohol
Secondary carboxylic acid amide
Secondary alcohol
Amino acid or derivatives
Ketone
1,2-diol
Carboxylic acid ester
Carboxamide group
Carboxylic acid derivative
Primary amine
Carbonyl group
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Amine
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24619734

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

45271785

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[2-({[(1s,4s,5s,6r,9s,10r,12r,14r)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid (NP0256454)

MOL for NP0256454 (n-[2-({[(1s,4s,5s,6r,9s,10r,12r,14r)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid)

3D MOL for NP0256454 (n-[2-({[(1s,4s,5s,6r,9s,10r,12r,14r)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid)

3D SDF for NP0256454 (n-[2-({[(1s,4s,5s,6r,9s,10r,12r,14r)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid)

3D-SDF for NP0256454 (n-[2-({[(1s,4s,5s,6r,9s,10r,12r,14r)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid)

PDB for NP0256454 (n-[2-({[(1s,4s,5s,6r,9s,10r,12r,14r)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid)

3D PDB for NP0256454 (n-[2-({[(1s,4s,5s,6r,9s,10r,12r,14r)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid)

SMILES for NP0256454 (n-[2-({[(1s,4s,5s,6r,9s,10r,12r,14r)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid)

INCHI for NP0256454 (n-[2-({[(1s,4s,5s,6r,9s,10r,12r,14r)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid)

Structure for NP0256454 (n-[2-({[(1s,4s,5s,6r,9s,10r,12r,14r)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid)

3D Structure for NP0256454 (n-[2-({[(1s,4s,5s,6r,9s,10r,12r,14r)-7-[(acetyloxy)methyl]-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0¹,⁵.0¹⁰,¹²]pentadeca-2,7-dien-4-yl]oxy}carbonyl)phenyl]-2-aminobenzenecarboximidic acid)